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All results from a given calculation for CH2CHO (Vinyloxy radical)

using model chemistry: QCISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at QCISD/3-21G
 hartrees
Energy at 0K-151.743873
Energy at 298.15K-151.746556
HF Energy-151.449413
Nuclear repulsion energy62.405227
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3251 3151 4.67      
2 A' 3143 3047 1.82      
3 A' 2992 2900 76.16      
4 A' 1516 1469 7.69      
5 A' 1479 1433 0.29      
6 A' 1307 1266 6.73      
7 A' 1114 1080 16.56      
8 A' 986 956 2.26      
9 A' 496 480 9.84      
10 A" 982 951 0.17      
11 A" 758 735 51.41      
12 A" 495 480 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 9259.5 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8974.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at QCISD/3-21G
ABC
2.20395 0.36666 0.31436

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.431 0.000
H2 0.263 1.501 0.000
C3 1.094 -0.486 0.000
O4 -1.231 0.064 0.000
H5 2.120 -0.128 0.000
H6 0.904 -1.557 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.10181.42691.28452.19252.1831
H21.10182.15302.07272.46963.1235
C31.42692.15302.38901.08731.0873
O41.28452.07272.38903.35682.6805
H52.19252.46961.08733.35681.8766
H62.18313.12351.08732.68051.8766

picture of Vinyloxy radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C3 H5 120.792 C1 C3 H6 119.913
H2 C1 C3 116.139 H2 C1 O4 120.402
C3 C1 O4 123.458 H5 C3 H6 119.295
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability